146149781
  -OEChem-06142410202D

 54 56  0     1  0  0  0  0  0999 V2000
    3.8660    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    5.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 44  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  3  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAICAAADRzhmAYzBoMABgDKGiFSEAgCCAAgIAAIiAEOCIgMNjKEsRqEcCAkxhGIuAf8yPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[hydroxy-(3-methoxyphenyl)methyl]-1-piperidyl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[4-[hydroxy-(3-methoxyphenyl)methyl]-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[hydroxy-(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[hydroxy-(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[4-[(3-methoxyphenyl)-oxidanyl-methyl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[hydroxy-(3-methoxyphenyl)methyl]piperidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O3/c1-3-4-11-21(22-23-21)12-8-19(25)24-13-9-16(10-14-24)20(26)17-6-5-7-18(15-17)27-2/h1,5-7,15-16,20,26H,4,8-14H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LICSMZYROYTHSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
369.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(C2CCN(CC2)C(=O)CCC3(N=N3)CCC#C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(C2CCN(CC2)C(=O)CCC3(N=N3)CCC#C)O

> <PUBCHEM_CACTVS_TPSA>
74.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  3
17  20  8
17  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$
